Origin of the orbital and spin orderings in rare-earth titanates

Abstract

Rare-earth titanates RTiO${}_3$ are Mott insulators displaying a rich physical behavior, featuring most notably orbital and spin orders in their ground state. The origin of their ferromagnetic to antiferromagnetic transition as a function of the size of the rare-earth however remains debated. Here we show on the basis of symmetry analysis and first-principles calculations that although rare-earth titanates are nominally Jahn-Teller active, the Jahn-Teller distortion is negligible and irrelevant for the description of the ground state properties. At the same time, we demonstrate that the combination of two antipolar motions produces an effective Jahn-Teller-like motion which is the key of the varying spin-orbital orders appearing in titanates. Thus, titanates are prototypical examples illustrating how a subtle interplay between several lattice distortions commonly appearing in perovskites can produce orbital orderings and insulating phases irrespective of proper Jahn-Teller motions.

Accepted in Physical Review B

References in corpus (6)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Orbital Physics in the Perovskite Ti Oxides
• Magnetoelastic coupling in RETiO3 (RE = La, Nd, Sm, Gd, Y)
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Structural, magnetic, and electronic properties of GdTiO3 Mott insulator thin films grown by pulsed laser deposition

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• Structural instabilities of infinite-layer nickelates from first-principles simulations
• Strain-tunable metamagnetic critical endpoint in Mott insulating rare-earth titanates
• Magneto-Elastic Coupling to Coherent Acoustic Phonon Modes in Ferrimagnetic Insulator GdTiO${}_3$
• Two-component electronic phase separation in the doped Mott insulator Y${}_{1-x}$Ca${}_x$TiO${}_3$
• Optical spectra of rare-earth nickelates
• Designing Non-Relativistic Spin Splitting in Oxide Perovskites
• Orthorhombic distortion drives orbital ordering in an antiferromagnetic 3$d^1$ Mott insulator